[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate

C23H30FN5O4 — CID 175525068

IUPAC[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@H](COC(N)=O)C1)C(C)C
InChIInChI=1S/C23H30FN5O4/c1-14(2)29(15(3)4)22(30)18-9-17(24)5-6-19(18)33-20-10-26-13-27-21(20)28-8-7-16(11-28)12-32-23(25)31/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3,(H2,25,31)/t16-/m0/s1
InChIKeyXXHNSAQVQBUSEZ-INIZCTEOSA-N
MW459.52 g/mol
LogP3.59
Rot. Bonds8

About [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate

[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate (PubChem CID 175525068) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate
PubChem CID175525068
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Name[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@H](COC(N)=O)C1)C(C)C
InChIInChI=1S/C23H30FN5O4/c1-14(2)29(15(3)4)22(30)18-9-17(24)5-6-19(18)33-20-10-26-13-27-21(20)28-8-7-16(11-28)12-32-23(25)31/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3,(H2,25,31)/t16-/m0/s1
InChIKeyXXHNSAQVQBUSEZ-INIZCTEOSA-N
XLogP3.59
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150720
5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 167204960
2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150927
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
CID 175525176
5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 167205795
2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane
CID 167205219
5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 167204946
5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 176925331
5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 166150609
5-fluoro-2-[4-[3-[[4-imino-3-(2,2,2-trifluoroethanimidoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 167205428
5-fluoro-N,N-di(propan-2-yl)-2-[4-[(3S)-3-[[7-[(2-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 166150962

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate?
The IUPAC name of [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate (CID 175525068) is [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate.
What is the SMILES notation for [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate?
The canonical SMILES for [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@H](COC(N)=O)C1)C(C)C.
What is the InChIKey of [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate?
The InChIKey is XXHNSAQVQBUSEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-14(2)29(15(3)4)22(30)18-9-17(24)5-6-19(18)33-20-10-26-13-27-21(20)28-8-7-16(11-28)12-32-23(25)31/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3,(H2,25,31)/t16-/m0/s1.
What are the key properties of [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate?
[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate has a molecular weight of 459.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate is sourced from PubChem (CID 175525068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).